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9 votes
0 answers
92 views

How does infinite DMRG work? [duplicate]

iDMRG or infinite-size density matrix renormalization group, is a common technique in condensed matter. It seems that usually people believe that it reliably captures infinite-size behavior. I have ...
taciteloquence's user avatar
46 votes
10 answers
9k views

What are the types of charge analysis?

I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
DGKang's user avatar
  • 900
33 votes
6 answers
4k views

What are the types of DFT?

Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to ask: What are the different ...
Nike Dattani - No Free Time's user avatar
20 votes
5 answers
1k views

What are the types of SCF?

Many of us know the most common types of SCF (though we can do better than Wikipedia at explaining them): RHF (Restricted Hartree-Fock), RKS (Restricted Kohn-Sham) [link to answer] UHF (Unrestricted ...
Nike Dattani - No Free Time's user avatar
21 votes
4 answers
2k views

What are the types of bond orders?

I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software Multiwfn. It happens that ...
Camps's user avatar
  • 23.4k
22 votes
3 answers
2k views

What are the types of ab initio Molecular Dynamics?

I am new to the world of Molecular Dynamics, and am curious to know exactly what is considered to be an ab initio Molecular Dynamics (AIMD) method, and how do they work? The seminal work by Roberto ...
epalos's user avatar
  • 4,869
14 votes
3 answers
584 views

What are the types of Quantum Monte Carlo?

Similar to: What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT? What are the ...
Nike Dattani - No Free Time's user avatar
17 votes
2 answers
721 views

What are the types of pseudopotentials?

I would like to know what are the different types of pseudopotentials, the pro and cons, and what properties can/cannot be calculated with them?
Camps's user avatar
  • 23.4k
19 votes
3 answers
418 views

What are the types of MCSCF?

Similar to: What are the types of SCF? What are the types of Quantum Monte Carlo? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT?...
Nike Dattani - No Free Time's user avatar
12 votes
1 answer
173 views

Adiabatic equation related to the Berry phase for lambda with first order terms

Consider the following derivation in David Vanderbilt's book "Berry Phases in Electronic Structure Theory - Electric Polarization, Orbital Magnetization and Topological Insulators" (2018, ...
Carmen González's user avatar
7 votes
1 answer
90 views

What are the methods for calculating interaction energies of layered materials, and where are they implemented?

What are the available methods for the calculation of reference interaction energies of layered materials and in which codes they are implemented? For example, I know RPA-ACFDT in the DFT concept. But ...
Alfred's user avatar
  • 1,939
8 votes
1 answer
83 views

What are the types of PT applied to electronic structure methods?

The motivation for this question is similar in nature to the series of questions on different methods : What are the types of SCF? What are the types of MCSCF? What are the types of Quantum Monte ...
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